@MOLECULE 50357652 50 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.9906 -1.3740 2.7099 Cl 1 noname -0.0366 2 C1 8.1900 -0.5168 1.2707 C.2 1 noname 0.0506 3 N1 9.4369 -0.0284 0.9509 N.2 1 noname -0.2213 4 C2 7.0663 -0.3199 0.4239 C.2 1 noname 0.0421 5 C3 9.6978 0.6808 -0.1974 C.2 1 noname -0.0003 6 N2 5.8446 -0.7865 0.7160 N.3 1 noname 0.0935 7 C4 7.3505 0.4180 -0.7653 C.2 1 noname -0.0074 8 C5 8.6520 0.9526 -1.1433 C.2 1 noname -0.0062 9 S1 5.6685 -2.3315 0.0802 S 1 noname -0.0973 10 C6 8.9495 1.7163 -2.3726 C.2 1 noname -0.0354 11 O1 5.4657 -2.2370 -1.4939 O.2 1 noname -0.1952 12 O2 6.9713 -3.1864 0.3964 O.2 1 noname -0.1952 13 C7 4.2903 -3.0953 0.7944 C.2 1 noname 0.0164 14 C8 7.8785 1.9524 -3.2659 C.2 1 noname -0.0182 15 C9 10.2293 2.2547 -2.7668 C.2 1 noname -0.0322 16 C10 4.1712 -3.1613 2.1777 C.2 1 noname 0.0312 17 C11 3.3019 -3.6430 -0.0151 C.2 1 noname 0.0312 18 C12 7.9669 2.6637 -4.4941 C.2 1 noname 0.0129 19 C13 10.4390 2.9860 -3.9771 C.2 1 noname -0.0093 20 C14 3.0639 -3.7749 2.7515 C.2 1 noname 0.0165 21 C15 2.1946 -4.2567 0.5587 C.2 1 noname 0.0165 22 C16 9.2950 3.1709 -4.8114 C.2 1 noname 0.0381 23 C17 6.8368 2.8852 -5.3875 C.2 1 noname -0.0116 24 C18 2.0755 -4.3227 1.9420 C.2 1 noname 0.0511 25 N3 9.4368 3.8661 -5.9875 N.2 1 noname -0.2454 26 C19 5.4474 2.4059 -5.1468 C.2 1 noname -0.0060 27 C20 7.1409 3.6318 -6.5835 C.2 1 noname -0.0175 28 F1 1.0391 -4.8970 2.4791 F 1 noname -0.1621 29 C21 8.4361 4.1223 -6.8857 C.2 1 noname -0.0020 30 C22 4.3284 2.6269 -6.0344 C.2 1 noname 0.0103 31 C23 5.0746 1.6568 -3.9767 C.2 1 noname -0.0281 32 N4 3.0726 2.1450 -5.7300 N.2 1 noname -0.2504 33 C24 3.8008 1.1520 -3.6396 C.2 1 noname -0.0228 34 C25 2.7874 1.4341 -4.5895 C.2 1 noname -0.0029 35 H1 10.7204 1.0231 -0.3560 H 1 noname 0.0846 36 H2 5.2465 -0.1695 1.2467 H 1 noname 0.1507 37 H3 6.5085 0.5863 -1.4367 H 1 noname 0.0647 38 H4 6.9041 1.5531 -2.9845 H 1 noname 0.0636 39 H5 11.0873 2.1000 -2.1126 H 1 noname 0.0629 40 H6 4.9463 -2.7318 2.8125 H 1 noname 0.0640 41 H7 3.3953 -3.5913 -1.0999 H 1 noname 0.0640 42 H8 11.4178 3.3810 -4.2490 H 1 noname 0.0645 43 H9 2.9705 -3.8267 3.8363 H 1 noname 0.0653 44 H10 1.4195 -4.6862 -0.0761 H 1 noname 0.0653 45 H11 6.3459 3.8373 -7.3003 H 1 noname 0.0645 46 H12 8.6584 4.6860 -7.7917 H 1 noname 0.0839 47 H13 4.4357 3.1780 -6.9687 H 1 noname 0.0845 48 H14 5.8595 1.4438 -3.2509 H 1 noname 0.0630 49 H15 3.6153 0.5917 -2.7233 H 1 noname 0.0638 50 H16 1.7623 1.0957 -4.4390 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 18 23 2 24 19 22 1 25 20 24 2 26 21 24 1 27 22 25 2 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 27 29 2 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 5 35 1 40 6 36 1 41 7 37 1 42 14 38 1 43 15 39 1 44 16 40 1 45 17 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 27 45 1 50 29 46 1 51 30 47 1 52 31 48 1 53 33 49 1 54 34 50 1 @SUBSTRUCTURE 1 noname 1